sodium 1,1,2,2-tetrafluoro-4-[3-[2-(5-oxospiro[1,3-dioxolane-2,2'-adamantane]-4-yl)acetyl]oxyadamantane-1-carbonyl]oxybutane-1-sulfonate

C29H35F4NaO10S — CID 140667882

IUPACsodium 1,1,2,2-tetrafluoro-4-[3-[2-(5-oxospiro[1,3-dioxolane-2,2'-adamantane]-4-yl)acetyl]oxyadamantane-1-carbonyl]oxybutane-1-sulfonate
SMILESO=C(CC1OC2(OC1=O)C1CC3CC(C1)CC2C3)OC12CC3CC(C1)CC(C(=O)OCCC(F)(F)C(F)(F)S(=O)(=O)[O-])(C3)C2.[Na+]
InChIInChI=1S/C29H36F4O10S.Na/c30-27(31,29(32,33)44(37,38)39)1-2-40-24(36)25-10-17-4-18(11-25)13-26(12-17,14-25)42-22(34)9-21-23(35)43-28(41-21)19-5-15-3-16(7-19)8-20(28)6-15;/h15-21H,1-14H2,(H,37,38,39);/q;+1/p-1
InChIKeyPZLXTCJCJULKPT-UHFFFAOYSA-M
MW674.64 g/mol
LogP1.06
Rot. Bonds9

About sodium 1,1,2,2-tetrafluoro-4-[3-[2-(5-oxospiro[1,3-dioxolane-2,2'-adamantane]-4-yl)acetyl]oxyadamantane-1-carbonyl]oxybutane-1-sulfonate

sodium 1,1,2,2-tetrafluoro-4-[3-[2-(5-oxospiro[1,3-dioxolane-2,2'-adamantane]-4-yl)acetyl]oxyadamantane-1-carbonyl]oxybutane-1-sulfonate (PubChem CID 140667882) has the molecular formula C29H35F4NaO10S and a molecular weight of 674.64 g/mol. Its IUPAC name is sodium 1,1,2,2-tetrafluoro-4-[3-[2-(5-oxospiro[1,3-dioxolane-2,2'-adamantane]-4-yl)acetyl]oxyadamantane-1-carbonyl]oxybutane-1-sulfonate.

Molecular Properties

Compound Namesodium 1,1,2,2-tetrafluoro-4-[3-[2-(5-oxospiro[1,3-dioxolane-2,2'-adamantane]-4-yl)acetyl]oxyadamantane-1-carbonyl]oxybutane-1-sulfonate
PubChem CID140667882
Molecular FormulaC29H35F4NaO10S
Molecular Weight674.64 g/mol
Exact Mass674.18
IUPAC Namesodium 1,1,2,2-tetrafluoro-4-[3-[2-(5-oxospiro[1,3-dioxolane-2,2'-adamantane]-4-yl)acetyl]oxyadamantane-1-carbonyl]oxybutane-1-sulfonate
SMILESO=C(CC1OC2(OC1=O)C1CC3CC(C1)CC2C3)OC12CC3CC(C1)CC(C(=O)OCCC(F)(F)C(F)(F)S(=O)(=O)[O-])(C3)C2.[Na+]
InChIInChI=1S/C29H36F4O10S.Na/c30-27(31,29(32,33)44(37,38)39)1-2-40-24(36)25-10-17-4-18(11-25)13-26(12-17,14-25)42-22(34)9-21-23(35)43-28(41-21)19-5-15-3-16(7-19)8-20(28)6-15;/h15-21H,1-14H2,(H,37,38,39);/q;+1/p-1
InChIKeyPZLXTCJCJULKPT-UHFFFAOYSA-M
XLogP1.06
TPSA145.33 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500674.64
LogP ≤ 51.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze sodium 1,1,2,2-tetrafluoro-4-[3-[2-(5-oxospiro[1,3-dioxolane-2,2'-adamantane]-4-yl)acetyl]oxyadamantane-1-carbonyl]oxybutane-1-sulfonate with MolForge

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Related Compounds

sodium 1,1,2,2-tetrafluoro-4-(3-hydroxyadamantane-1-carbonyl)oxybutane-1-sulfonate
CID 86678053
1,1,2,2-tetrafluoro-4-[3-(1-hydroxycyclopentyl)adamantane-1-carbonyl]oxybutane-1-sulfonate
CID 162503954
1,1,2,2-tetrafluoro-4-(7-iodo-4-oxospiro[1,3-benzodioxine-2,4'-adamantane]-1'-carbonyl)oxybutane-1-sulfonate
CID 172505048
4-(adamantane-1-carbonyloxy)-1,1,2,2-tetrafluorobutane-1-sulfonate;tris((4-hydroxyphenyl)-diphenylsulfanium);1,1,2,2-tetrafluoro-4-(3-hydroxyadamantane-1-carbonyl)oxybutane-1-sulfonate
CID 159119035
2-[3-(adamantane-1-carbonyloxy)adamantane-1-carbonyl]oxy-1,1-difluoroethanesulfonate
CID 156681635
5-oxo-5-[[3-(4,4,4-trifluoro-3-sulfobutoxy)carbonyl-1-adamantyl]oxy]pentanoic acid
CID 166874372
[4-(adamantane-1-carbonyloxy)-1,1,2,2-tetrafluorobutyl]sulfonyl-(trifluoromethylsulfonyl)azanide
CID 58100558
3,3,5,5,6,6,6-heptafluorohexyl 3-(2,2-dimethylbutanoyloxy)adamantane-1-carboxylate;methane
CID 158469966
2-[3-(2,3,5-triiodobenzoyl)oxyadamantane-1-carbonyl]oxyethanesulfonate
CID 153471769
sodium 2-[2-(adamantane-1-carbonyloxy)ethoxy]-1,1-difluoro-2-oxoethanesulfonate
CID 164579752
sodium 1,1-difluoro-2-(3-hydroxyadamantane-1-carbonyl)oxyethanesulfonate
CID 59185153
3,3,4,4-tetrafluoropentyl adamantane-1-carboxylate
CID 58122770

Frequently Asked Questions

What is the IUPAC name of sodium 1,1,2,2-tetrafluoro-4-[3-[2-(5-oxospiro[1,3-dioxolane-2,2'-adamantane]-4-yl)acetyl]oxyadamantane-1-carbonyl]oxybutane-1-sulfonate?
The IUPAC name of sodium 1,1,2,2-tetrafluoro-4-[3-[2-(5-oxospiro[1,3-dioxolane-2,2'-adamantane]-4-yl)acetyl]oxyadamantane-1-carbonyl]oxybutane-1-sulfonate (CID 140667882) is sodium 1,1,2,2-tetrafluoro-4-[3-[2-(5-oxospiro[1,3-dioxolane-2,2'-adamantane]-4-yl)acetyl]oxyadamantane-1-carbonyl]oxybutane-1-sulfonate.
What is the SMILES notation for sodium 1,1,2,2-tetrafluoro-4-[3-[2-(5-oxospiro[1,3-dioxolane-2,2'-adamantane]-4-yl)acetyl]oxyadamantane-1-carbonyl]oxybutane-1-sulfonate?
The canonical SMILES for sodium 1,1,2,2-tetrafluoro-4-[3-[2-(5-oxospiro[1,3-dioxolane-2,2'-adamantane]-4-yl)acetyl]oxyadamantane-1-carbonyl]oxybutane-1-sulfonate is O=C(CC1OC2(OC1=O)C1CC3CC(C1)CC2C3)OC12CC3CC(C1)CC(C(=O)OCCC(F)(F)C(F)(F)S(=O)(=O)[O-])(C3)C2.[Na+].
What is the InChIKey of sodium 1,1,2,2-tetrafluoro-4-[3-[2-(5-oxospiro[1,3-dioxolane-2,2'-adamantane]-4-yl)acetyl]oxyadamantane-1-carbonyl]oxybutane-1-sulfonate?
The InChIKey is PZLXTCJCJULKPT-UHFFFAOYSA-M. The full InChI is InChI=1S/C29H36F4O10S.Na/c30-27(31,29(32,33)44(37,38)39)1-2-40-24(36)25-10-17-4-18(11-25)13-26(12-17,14-25)42-22(34)9-21-23(35)43-28(41-21)19-5-15-3-16(7-19)8-20(28)6-15;/h15-21H,1-14H2,(H,37,38,39);/q;+1/p-1.
What are the key properties of sodium 1,1,2,2-tetrafluoro-4-[3-[2-(5-oxospiro[1,3-dioxolane-2,2'-adamantane]-4-yl)acetyl]oxyadamantane-1-carbonyl]oxybutane-1-sulfonate?
sodium 1,1,2,2-tetrafluoro-4-[3-[2-(5-oxospiro[1,3-dioxolane-2,2'-adamantane]-4-yl)acetyl]oxyadamantane-1-carbonyl]oxybutane-1-sulfonate has a molecular weight of 674.64 g/mol, XLogP of 1.06, 9 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 1,1,2,2-tetrafluoro-4-[3-[2-(5-oxospiro[1,3-dioxolane-2,2'-adamantane]-4-yl)acetyl]oxyadamantane-1-carbonyl]oxybutane-1-sulfonate is sourced from PubChem (CID 140667882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).